mod_rhovalnew Module
Calculation of the density for the new solver
Subroutines
public subroutine rhovalnew(ldorhoef, ielast, nsra, nspin, lmax, ez, wez, zat, socscale, cleb, icleb, iend, ifunm, lmsp, ncheb, npan_tot, npan_log, npan_eq, rmesh, irws, rpan_intervall, ipan_intervall, rnew, vinsnew, thetasnew, theta, phi, fixdir, i1, ipot, den_out, espv, rho2ns, r2nef, muorb, angles_new, totmoment, bconstr, idoldau, lopt, wldau, denmatn, natyp, ispin)
- License
- Category
- physical-observables, KKRhost
C a l c u l a t i o n
o f
t h e
d e n s i t y
f o r
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n e w
s o l v e r
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| logical, | intent(in) | :: | ldorhoef | |||
| integer, | intent(in) | :: | ielast | |||
| integer, | intent(in) | :: | nsra | |||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| complex(kind=dp), | intent(inout), | dimension (iemxd) | :: | ez | ||
| complex(kind=dp), | intent(inout), | dimension (iemxd) | :: | wez | ||
| real(kind=dp), | intent(in) | :: | zat |
Nuclear charge for a given atom |
||
| real(kind=dp), | intent(in) | :: | socscale |
Spin-orbit scaling for a given atom |
||
| real(kind=dp), | intent(in), | dimension (*) | :: | cleb |
GAUNT coefficients (GAUNT) |
|
| integer, | intent(in), | dimension (ncleb, 4) | :: | icleb | ||
| integer, | intent(in) | :: | iend |
Number of nonzero gaunt coefficients |
||
| integer, | intent(in), | dimension (lmxspd) | :: | ifunm | ||
| integer, | intent(in), | dimension (lmxspd) | :: | lmsp |
0,1 : non/-vanishing lm=(l,m) component of non-spherical potential |
|
| integer, | intent(in) | :: | ncheb |
Number of Chebychev pannels for the new solver |
||
| integer, | intent(in) | :: | npan_tot | |||
| integer, | intent(in) | :: | npan_log |
Number of intervals from nucleus to [R_LOG] Used in conjunction with runopt NEWSOSOL |
||
| integer, | intent(in) | :: | npan_eq |
Number of intervals from [R_LOG] to muffin-tin radius Used in conjunction with runopt NEWSOSOL |
||
| real(kind=dp), | intent(in), | dimension (irmd) | :: | rmesh | ||
| integer, | intent(in) | :: | irws |
R point at WS radius for a given atom |
||
| real(kind=dp), | intent(inout), | dimension (0:ntotd) | :: | rpan_intervall | ||
| integer, | intent(in), | dimension (0:ntotd) | :: | ipan_intervall | ||
| real(kind=dp), | intent(inout), | dimension (nrmaxd) | :: | rnew | ||
| real(kind=dp), | intent(inout), | dimension (nrmaxd, lmpotd, nspotd) | :: | vinsnew |
Non-spherical part of the potential |
|
| real(kind=dp), | intent(inout), | dimension (nrmaxd, nfund) | :: | thetasnew | ||
| real(kind=dp), | intent(inout) | :: | theta | |||
| real(kind=dp), | intent(inout) | :: | phi | |||
| logical, | intent(in) | :: | fixdir | |||
| integer, | intent(in) | :: | i1 | |||
| integer, | intent(in) | :: | ipot | |||
| complex(kind=dp), | intent(out), | dimension (0:lmax+1, ielast, nspin/(nspin-korbit)) | :: | den_out | ||
| real(kind=dp), | intent(out), | dimension (0:lmax+1, 2/(nspin-korbit)) | :: | espv | ||
| real(kind=dp), | intent(out), | dimension (irmd, lmpotd, nspin/(nspin-korbit)*(1+korbit)) | :: | rho2ns | ||
| real(kind=dp), | intent(out), | dimension (irmd, lmpotd, nspin/(nspin-korbit)*(1+korbit)) | :: | r2nef | ||
| real(kind=dp), | intent(inout), | dimension (0:lmax+2, 3) | :: | muorb | ||
| real(kind=dp), | intent(out), | dimension (2) | :: | angles_new | ||
| real(kind=dp), | intent(out) | :: | totmoment | |||
| real(kind=dp), | intent(out), | dimension (4) | :: | bconstr | ||
| integer, | intent(in) | :: | idoldau |
flag to perform LDA+U |
||
| integer, | intent(in) | :: | lopt |
angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF) |
||
| real(kind=dp), | intent(in), | dimension (mmaxd, mmaxd, nspind) | :: | wldau |
potential matrix |
|
| complex(kind=dp), | dimension (mmaxd, mmaxd, 2, 2) | :: | denmatn | |||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | ispin |